5Q7A

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 183)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Detector technology	PIXEL
Collection date	2017-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	52.002, 56.946, 115.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.980 - 1.390
R-factor	0.206
Rwork	0.205
R-free	0.23340
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.025
RMSD bond angle	2.124
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.980	51.980	1.430
High resolution limit [Å]	1.390	6.220	1.390
Rmerge	0.063	0.034	1.377
Rmeas	0.069	0.037	1.536
Rpim	0.027	0.015	0.672
Total number of observations	435267	5483	26544
Number of reflections	69562
<I/σ(I)>	11.3	37.7	1.3
Completeness [%]	100.0	99.9	99.9
Redundancy	6.3	6	5.2
CC(1/2)	0.999	0.999	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	30% PEG 1000, 0.1M MIB buffer